Find The Optimized Structure of 5CBs

TL;DR

This study uses density functional theory to analyze the geometric and electronic structures of 5CB molecules, revealing optimal arrangements and interactions relevant to their nematic properties.

Contribution

It provides new insights into the optimized molecular arrangements of 5CB using DFT, including configurations with multiple molecules and their energy stability.

Findings

Opposite direction 5CB pairs have lower energy

Parallel plains form between benzene rings and chains

Multiple molecules show stable parallel arrangements

Abstract

We use density functional theory (DFT) to investigate the geometric and electronic structures of multiple 5CB molecules. There are three parts for this research, test of the arrangement property of the 5CB molecule, calculation of two 4-n-pentyl-4-cyanobiphenyl (5CB), and four molecules 5CB structure arrangement. First part reveals the result, which the two 5CBs pointing in opposite directions case possesses lower total energy, that has the same result of the optimized caused by the nematic property of 5CBs. In the result of two 5CBs calculation, two 5CBs optimized structures always appears at least one pair of parallel plains formed by the head benzene of one 5CB and the carbon chain. In the four 5CBs optimized structure case, we can find out several pairs of parallel plains consist of benzene plains and one parallel plain in two carbon chain.